##########################################
This is the Voronoi program
Code version: v3.1-1953-ga8f14635
Compile options:gnu
serial number for files:JuKKR_v3.1-1953-ga8f14635_gnu_20231110121046
##########################################

**********************************************************
*         SCREENED KKR POTENTIAL PREPARATION  UTILITY    *
*                                                        *
**********************************************************
 Begin Structure
 readinput: CARTESIAN= T
 NAEZ=           3
 Begin define volume weights
 End Define volume weights
 End Structure
 Parameters Used for the cluster calculation
 Clusters inside spheres with radius R =    2.0000000000000000     
 RBASIS
     0.00000000     0.00000000     2.44948974     1
    -0.50000000     0.28867513     3.26598632     2
    -0.50000000    -0.28867513     4.08248291     3

 NATYP not found, setting NATYP=NAEZ.
NAEZ=    3 ; NATYP=    3 ; NSPIN= 2
 readinput: EFSET=  -1.0000000000000000     
 NATYP 
   3
   Z lmx     KFG cls pot ntc  MTFAC irns   MT Size
---+---------------------------------------------------------------------------
 79.   0    56**   0   0   0  0.0000   0  0.1000E+11  1.0000
 79.   0    *00*   0   0   0  0.0000   0  0.1000E+11  1.0000
 79.   0    8010   0   0   0  0.0000   0  0.1000E+11  1.0000
---+---+-------+---+---+---+-------+---+---------------------------------------
---+---------------------------------------------------------------------------


                    full potential calculation - cut off of non spherical potential
 >

                               representive atom no.  1 irns :    0 irnsd : 1399
                               representive atom no.  2 irns :    0 irnsd : 1399
                               representive atom no.  3 irns :    0 irnsd : 1399
---+--------------+--------------+--------------+------------------------------
 KAOEZ 
   1   2   3
    NCLS    NREF   
       0       0
-------------------------------------------------------------------------------
 TEST OPTIONS:
         //        //        //        //        //        //        //        
         //        //        //        //        //        //        //        

-------------------------------------------------------------------------------
-------------------------------------------------------------------------------
 EXECUTION OPTIONS:
 deci-out//        //        //        //        //        //        //        
-------------------------------------------------------------------------------
 I12="                                        "
 I13="                                        "
 I19="                                        "
-------+-------+-------+-------------------------------------------------------
  >>>>>>>>> RINPUT99 EXITS NOW <<<<<<<<<< 
 True basis vectors (not normalized):
    5.45185168    0.00000000    0.00000000
    2.72592584    4.72144205    0.00000000
    0.00000000    0.00000000   13.35425477
 Reciprocal lattice vectors, in units 2pi/a:
    1.00000000   -0.57735027    0.00000000
    0.00000000    1.15470054    0.00000000
    0.00000000    0.00000000    0.40824829
 >>> RRGEN: generation of real space mesh rr(nr)
 r        :     14.83
 r**2     :    219.88
 n1,n2,n3 :   12   12    6
  5180 real space vectors created.
 position of atoms in unit cell :
     0.00000000     0.00000000     2.44948974     1
    -0.50000000     0.28867513     3.26598632     2
    -0.50000000    -0.28867513     4.08248291     3
 >>> CLSGEN99: generation of cluster coordinates
 RCUT =    2.0000000000000000       RCUTXY =    2.0000000000000000     
 Spherical Clusters are created
 clsgen_voronoi: Max. cluster size found:           55
 clsgen_voronoi: Max. cluster size found:           55
 clsgen_voronoi: Max. cluster size found:           55
clsgen_voronoi: Cluster No.    1 sites:   55
    1    1    0  0.0000  0.0000  0.0000  0.0000
    1    3    0 -0.5000 -0.2887 -0.8165  1.0000
    1    3    1  0.5000 -0.2887 -0.8165  1.0000
    1    3    4 -0.0000  0.5774 -0.8165  1.0000
    1    1    2 -0.5000 -0.8660  0.0000  1.0000
    1    1    3  0.5000 -0.8660  0.0000  1.0000
    1    1    6 -1.0000 -0.0000  0.0000  1.0000
    1    1    1  1.0000 -0.0000  0.0000  1.0000
    1    1    5 -0.5000  0.8660  0.0000  1.0000
    1    1    4  0.5000  0.8660  0.0000  1.0000
    1    2    2 -0.0000 -0.5774  0.8165  1.0000
    1    2    6 -0.5000  0.2887  0.8165  1.0000
    1    2    0  0.5000  0.2887  0.8165  1.0000
    1    3    3 -0.0000 -1.1547 -0.8165  1.4142
    1    3    5 -1.0000  0.5774 -0.8165  1.4142
    1    3    9  1.0000  0.5774 -0.8165  1.4142
    1    2   11 -1.0000 -0.5774  0.8165  1.4142
    1    2    3  1.0000 -0.5774  0.8165  1.4142
    1    2    5 -0.0000  1.1547  0.8165  1.4142
    1    2   36 -0.0000 -0.5774 -1.6330  1.7321
    1    2   39 -0.5000  0.2887 -1.6330  1.7321
    1    2   20  0.5000  0.2887 -1.6330  1.7321
    1    3    2 -1.0000 -1.1547 -0.8165  1.7321
    1    3    8  1.0000 -1.1547 -0.8165  1.7321
    1    3    6 -1.5000 -0.2887 -0.8165  1.7321
    1    3   17  1.5000 -0.2887 -0.8165  1.7321
    1    3    7 -0.5000  1.4434 -0.8165  1.7321
    1    3   16  0.5000  1.4434 -0.8165  1.7321
    1    1   12 -0.0000 -1.7321  0.0000  1.7321
    1    1   11 -1.5000 -0.8660  0.0000  1.7321
    1    1    8  1.5000 -0.8660  0.0000  1.7321
    1    1   10 -1.5000  0.8660  0.0000  1.7321
    1    1    9  1.5000  0.8660  0.0000  1.7321
    1    1    7  0.0000  1.7321  0.0000  1.7321
    1    2   15 -0.5000 -1.4434  0.8165  1.7321
    1    2   12  0.5000 -1.4434  0.8165  1.7321
    1    2   18 -1.5000  0.2887  0.8165  1.7321
    1    2    1  1.5000  0.2887  0.8165  1.7321
    1    2   10 -1.0000  1.1547  0.8165  1.7321
    1    2    4  1.0000  1.1547  0.8165  1.7321
    1    3   19 -0.5000 -0.2887  1.6330  1.7321
    1    3   38  0.5000 -0.2887  1.6330  1.7321
    1    3   35 -0.0000  0.5774  1.6330  1.7321
    1    2   62 -1.0000 -0.5774 -1.6330  2.0000
    1    2   42  1.0000 -0.5774 -1.6330  2.0000
    1    2   33 -0.0000  1.1547 -1.6330  2.0000
    1    1   15 -1.0000 -1.7321  0.0000  2.0000
    1    1   13  1.0000 -1.7321  0.0000  2.0000
    1    1   18 -2.0000 -0.0000  0.0000  2.0000
    1    1   17  2.0000 -0.0000  0.0000  2.0000
    1    1   14 -1.0000  1.7321  0.0000  2.0000
    1    1   16  1.0000  1.7321  0.0000  2.0000
    1    3   32 -0.0000 -1.1547  1.6330  2.0000
    1    3   37 -1.0000  0.5774  1.6330  2.0000
    1    3   61  1.0000  0.5774  1.6330  2.0000
 Clusters from clsgen_voronoi:
CLSGEN_VORONOI: Atom    1 Rmthlf 0.5000000 cluster    1 Sites   55
CLSGEN_VORONOI: Atom    2 Rmthlf 0.5000000 cluster    1 Sites   55
CLSGEN_VORONOI: Atom    3 Rmthlf 0.5000000 cluster    1 Sites   55
  Sub clsgen_voronoi  exiting <<<<<<<<<<<<<
 Preparing neighbours of Site:           1
 Number of considered neighbours is:         100
 Max. neighbour distance is:   2.0000000006666552     
 Entering VORONOI12 for atom=           1
 VERTEX3D: Error:There is a problem with the vertices.
 For plane          14  ,only            1  vertices were found.
 VERTEX3D: Error:There is a problem with the vertices.
 For plane          15  ,only            1  vertices were found.
 VERTEX3D: Error:There is a problem with the vertices.
 For plane          17  ,only            1  vertices were found.
  Polyhedron properties 
  Number of faces :           12
 The Volume is :   0.70710678189301723     
Voronoi subroutine: RMT=  0.50000000E+00; ROUT=  0.70710678E+00; RATIO=       70.71 %
 Preparing neighbours of Site:           2
 Number of considered neighbours is:         100
 Max. neighbour distance is:   2.0000000006666552     
 Entering VORONOI12 for atom=           2
 VERTEX3D: Error:There is a problem with the vertices.
 For plane          14  ,only            1  vertices were found.
 VERTEX3D: Error:There is a problem with the vertices.
 For plane          15  ,only            1  vertices were found.
 VERTEX3D: Error:There is a problem with the vertices.
 For plane          17  ,only            1  vertices were found.
  Polyhedron properties 
  Number of faces :           12
 The Volume is :   0.70710678189301723     
Voronoi subroutine: RMT=  0.50000000E+00; ROUT=  0.70710678E+00; RATIO=       70.71 %
 Preparing neighbours of Site:           3
 Number of considered neighbours is:         100
 Max. neighbour distance is:   2.0000000006666552     
 Entering VORONOI12 for atom=           3
 VERTEX3D: Error:There is a problem with the vertices.
 For plane          14  ,only            1  vertices were found.
 VERTEX3D: Error:There is a problem with the vertices.
 For plane          15  ,only            1  vertices were found.
 VERTEX3D: Error:There is a problem with the vertices.
 For plane          17  ,only            1  vertices were found.
  Polyhedron properties 
  Number of faces :           12
 The Volume is :   0.70710678189301723     
Voronoi subroutine: RMT=  0.50000000E+00; ROUT=  0.70710678E+00; RATIO=       70.71 %
 Found            1  inequivalent cells.
 Found            1  inequivalent shapes.
%    Atom     1  cellref     1 shaperef     1  idshape     1
%    Atom     2  cellref     1 shaperef     1  idshape     1
%    Atom     3  cellref     1 shaperef     1  idshape     1
 Constructing shape           1  with rep. atom           1
No. of panels by sub FINDPANELS for shape:    1:    4
      0.5000000001664504      0.5773502693819511      0.6123724358998499      0.7071067814221474
 Suggested number of points before muffintinization:         113
 Calculating Shape:           1

--------------------------------------------------
I             SUITABLE RADIAL MESH               I
I             ********************               I
I   IPAN       FROM       TO             POINTS  I
I                                                I
I      1  0.5000000001664504E+00  0.5773502693819511E+00        47   I
I      2  0.5773502693819511E+00  0.6123724358998499E+00        24   I
I      3  0.6123724358998499E+00  0.7071067814221474E+00        54   I
--------------------------------------------------
Faces for polyhedron......      12
Volume ....(alat^3).......    0.70710678
ASA Sphere (a.u.).........    3.01307191
MT  Sphere (a.u.).........    2.72592584
 MTRADIUS,RMTCL   2.7259258409074629        2.7259258409074629     
 RMT OF SHAPE           1  REDUCED TO    2.6986665824983884     

Your shape function will be updated 
to match to the smaller Muffin Tin sphere.
New RMT (a.u.)............    2.69866658
Percentage Change ........    1.00
 rmt  =    2.6986665824983884     
 rmax =    3.8550412942357273     
 Shapes construction finished.
 <<<<<<<<<<<<<<<<<<<<<<--->>>>>>>>>>>>>>>>>>>>>
 meshn         135
 Writing out shape           1
 *******************************************
  Analyzing lattice finised ...     
  Number of SITES..............           3
  Number of CLUSTERS ..........           1
  Number of CELLS..............           1
  Number of SHAPES.............           1
  Number of constructed shapes.           1
Shape...   1 has cluster..   1 extra shift..  0.0000  0.0000  0.0000 for atom..   1
Shape...   1 has cluster..   1 extra shift..  0.0000  0.0000  0.0000 for atom..   2
Shape...   1 has cluster..   1 extra shift..  0.0000  0.0000  0.0000 for atom..   3
  ****** Volume for each atom ******
  RMAX is the maximum radius of the shape,         RMT is updated
 Atom ..    1 Volume(alat^3)  :   0.70710678   RMT :  2.69867   RMAX :  3.85504
 Atom ..    2 Volume(alat^3)  :   0.70710678   RMT :  2.69867   RMAX :  3.85504
 Atom ..    3 Volume(alat^3)  :   0.70710678   RMT :  2.69867   RMAX :  3.85504

Total volume (alat^3)    ...      2.12132035
Total Volume (a.u.^3)   ....    343.74655451

Bravais cross prod.(alat^3):      2.12132035

 +++++++++++ Note about volumes +++++++++++++++++
  Volume is probably different if you are in 2d mode 
  In case of 3d mode and volume inconsistency 
  try increasing the cluster atoms by changing 
  RCLUSTZ and RCLUSTXY  in the inputcard
 ++++++++++++++++++++++++++++++++++++++++


 Preparing potentials ................. 
  No potential file specified I will use jellium potentials
  Full  Potential Output 
 MESHN_ALL(IDSHAPE(IAT))           1           1         135
 MESHN_ALL(IDSHAPE(IAT))           2           1         135
 MESHN_ALL(IDSHAPE(IAT))           3           1         135
  ****  JELLSTART POTENTIALS **** 
 From atom No.           1 to atom No.           3
Generating potential for atom     1 at site     1 with shape     1  
 Using database ....: ElementDataBase/Au79.pot  
 *************************************
    Potential Interpolation Program   
    Using the Jellium Database v1.0   
 *************************************
Jellium Fermi Energy :   0.40924 Ry
Potential Atomic Number :  79.00
Number of Core   States :  12
All other states are above : -0.4000 Ry in Energy
 **********************************************
 Jellium Potential Read In         1501  points
 Using database ....: ElementDataBase/Au79.pot  
 *************************************
    Potential Interpolation Program   
    Using the Jellium Database v1.0   
 *************************************
Jellium Fermi Energy :   0.40924 Ry
Potential Atomic Number :  79.00
Number of Core   States :  12
All other states are above : -0.4000 Ry in Energy
 **********************************************
 Jellium Potential Read In         1501  points
Generating potential for atom     2 at site     2 with shape     1  
 Using database ....: ElementDataBase/Au79.pot  
 *************************************
    Potential Interpolation Program   
    Using the Jellium Database v1.0   
 *************************************
Jellium Fermi Energy :   0.40924 Ry
Potential Atomic Number :  79.00
Number of Core   States :  12
All other states are above : -0.4000 Ry in Energy
 **********************************************
 Jellium Potential Read In         1501  points
 Using database ....: ElementDataBase/Au79.pot  
 *************************************
    Potential Interpolation Program   
    Using the Jellium Database v1.0   
 *************************************
Jellium Fermi Energy :   0.40924 Ry
Potential Atomic Number :  79.00
Number of Core   States :  12
All other states are above : -0.4000 Ry in Energy
 **********************************************
 Jellium Potential Read In         1501  points
Generating potential for atom     3 at site     3 with shape     1  
 Using database ....: ElementDataBase/Au79.pot  
 *************************************
    Potential Interpolation Program   
    Using the Jellium Database v1.0   
 *************************************
Jellium Fermi Energy :   0.40924 Ry
Potential Atomic Number :  79.00
Number of Core   States :  12
All other states are above : -0.4000 Ry in Energy
 **********************************************
 Jellium Potential Read In         1501  points
 Using database ....: ElementDataBase/Au79.pot  
 *************************************
    Potential Interpolation Program   
    Using the Jellium Database v1.0   
 *************************************
Jellium Fermi Energy :   0.40924 Ry
Potential Atomic Number :  79.00
Number of Core   States :  12
All other states are above : -0.4000 Ry in Energy
 **********************************************
 Jellium Potential Read In         1501  points
 >>> CLSGEN_TB: generation of cluster coordinates
 RCUT =    2.0000000000000000       RCUTXY =    2.0000000000000000     
 Spherical Clusters are created
 clsgen_tb: cluster size of site:           1 :          43
 clsgen_tb: Touching RMT of site:           1 :  0.50000000016645041     
 clsgen_tb: cluster size of site:           2 :          43
 clsgen_tb: Touching RMT of site:           2 :  0.50000000016645041     
 clsgen_tb: cluster size of site:           3 :          43
 clsgen_tb: Touching RMT of site:           3 :  0.50000000016645041     
clsgen_voronoi: Cluster No.    1 sites:   55
    1    1    0  0.0000  0.0000  0.0000  0.0000
    1    3    0 -0.5000 -0.2887 -0.8165  1.0000
    1    3    1  0.5000 -0.2887 -0.8165  1.0000
    1    3    4 -0.0000  0.5774 -0.8165  1.0000
    1    1    2 -0.5000 -0.8660  0.0000  1.0000
    1    1    3  0.5000 -0.8660  0.0000  1.0000
    1    1    6 -1.0000 -0.0000  0.0000  1.0000
    1    1    1  1.0000 -0.0000  0.0000  1.0000
    1    1    5 -0.5000  0.8660  0.0000  1.0000
    1    1    4  0.5000  0.8660  0.0000  1.0000
    1    2    2 -0.0000 -0.5774  0.8165  1.0000
    1    2    6 -0.5000  0.2887  0.8165  1.0000
    1    2    0  0.5000  0.2887  0.8165  1.0000
    1    3    3 -0.0000 -1.1547 -0.8165  1.4142
    1    3    5 -1.0000  0.5774 -0.8165  1.4142
    1    3    9  1.0000  0.5774 -0.8165  1.4142
    1    2   11 -1.0000 -0.5774  0.8165  1.4142
    1    2    3  1.0000 -0.5774  0.8165  1.4142
    1    2    5 -0.0000  1.1547  0.8165  1.4142
    1    2   36 -0.0000 -0.5774 -1.6330  1.7321
    1    2   39 -0.5000  0.2887 -1.6330  1.7321
    1    2   20  0.5000  0.2887 -1.6330  1.7321
    1    3    2 -1.0000 -1.1547 -0.8165  1.7321
    1    3    8  1.0000 -1.1547 -0.8165  1.7321
    1    3    6 -1.5000 -0.2887 -0.8165  1.7321
    1    3   17  1.5000 -0.2887 -0.8165  1.7321
    1    3    7 -0.5000  1.4434 -0.8165  1.7321
    1    3   16  0.5000  1.4434 -0.8165  1.7321
    1    1   12 -0.0000 -1.7321  0.0000  1.7321
    1    1   11 -1.5000 -0.8660  0.0000  1.7321
    1    1    8  1.5000 -0.8660  0.0000  1.7321
    1    1   10 -1.5000  0.8660  0.0000  1.7321
    1    1    9  1.5000  0.8660  0.0000  1.7321
    1    1    7  0.0000  1.7321  0.0000  1.7321
    1    2   15 -0.5000 -1.4434  0.8165  1.7321
    1    2   12  0.5000 -1.4434  0.8165  1.7321
    1    2   18 -1.5000  0.2887  0.8165  1.7321
    1    2    1  1.5000  0.2887  0.8165  1.7321
    1    2   10 -1.0000  1.1547  0.8165  1.7321
    1    2    4  1.0000  1.1547  0.8165  1.7321
    1    3   19 -0.5000 -0.2887  1.6330  1.7321
    1    3   38  0.5000 -0.2887  1.6330  1.7321
    1    3   35 -0.0000  0.5774  1.6330  1.7321
    1    2   62 -1.0000 -0.5774 -1.6330  2.0000
    1    2   42  1.0000 -0.5774 -1.6330  2.0000
    1    2   33 -0.0000  1.1547 -1.6330  2.0000
    1    1   15 -1.0000 -1.7321  0.0000  2.0000
    1    1   13  1.0000 -1.7321  0.0000  2.0000
    1    1   18 -2.0000 -0.0000  0.0000  2.0000
    1    1   17  2.0000 -0.0000  0.0000  2.0000
    1    1   14 -1.0000  1.7321  0.0000  2.0000
    1    1   16  1.0000  1.7321  0.0000  2.0000
    1    3   32 -0.0000 -1.1547  1.6330  2.0000
    1    3   37 -1.0000  0.5774  1.6330  2.0000
    1    3   61  1.0000  0.5774  1.6330  2.0000
 Clusters from clsgen_tb:
CLSGEN_TB: Atom    1 Refpot    1 Rmtref 2.6928000 TB-cluster    1 Sites   55
CLSGEN_TB: Atom    2 Refpot    1 Rmtref 2.6928000 TB-cluster    1 Sites   55
CLSGEN_TB: Atom    3 Refpot    1 Rmtref 2.6928000 TB-cluster    1 Sites   55
  Sub clsgen_tb  exiting <<<<<<<<<<<<<
